Quantum and Molecular Engineering Laboratory

Department of Chemical Engineering
Indian Institute of Technology Kharagpur India

About QMEL

We are a small research group located in the Annex building of the Department of Chemical Engineering, Indian Institute of Technology Kharagpur. We work at the interface of chemistry, biology, materials science and chemical engineering taking advantages of concepts from different disciplines for handling interesting scientific problems. In the words of Professor Gregory Ryskin, "the research interests of the group keep evolving". Equipped with high performance computing clusters, we currently are interested in developing molecular level insights into chemical and biological phenomena using first-principles quantum chemical calculations. A brief description of our research interests can be found below and the details of the latest activities can be found in our Research page. We will be happy to hear from you should you have any query regarding our research.

Lab Research Philosophy

"The scientist does not study nature because it is useful to do so. He studies it because he takes pleasure in it, and he takes pleasure in it because it is beautiful" - Henri Poincaré

All the projects undertaken by the group have a common underlying inspiration beautifully expressed by Henri Poincaré in the above quote. We strive to rigorously use the principles of quantum chemistry to understand interesting nature of the nature. The real world or industrial realization of several of the systems studied by us may not be obvious, but we believe that they can, in principle, serve as a good starting point for dynamic researchers to think in the right direction.

The QMEL Team

Know the QMEL team...
and what they are engaged in currently...

Parag A. Deshpande

PAD advises the research group. He is an associate professor in the Department of Chemical Engineering. Click here to know more about him.

Shashi Kumar

Shashi runs QM/MM and MD simulations on carbonic anhydrases trying to understand their mechanisms and improve their thermostability.

Prasad Reddy

Prasad utilizes DFT to develop mechanistic insights into the functioning of small transition metal clusters as catalysts with current focus on Suzuki reaction.

Saroj Kumari

Saroj is looking forward to developing insights into biomimetic action of transition metals for CO2 capture using DFT. Currently she is trying to prove Ni as biomimetic.

Swayam Prabha Misra

Swayam Prabha is keen on demonstrating the catalytic activity of geopolymers for organic reactions. She utilizes DFT for her analysis of energy landscapes.

Our Research

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and why we do that...

Computational Biomolecular Research

QMEL is interested in developing a molecular level understanding of mechanistic aspects of enzyme catalyzed reactions. DFT and QM/MM calculations are being employed by the group to obtain potential energy surfaces of enzyme catalyzed reactions. Systems of current interest to the group include those playing key roles in disease dynamics and biological carbon capture. We have also initiated studies utilizing machine learning for understanding the high temperature stability of thermostable proteins. We intend to develop protocols for improvement of thermostability of proteins involved in carbon capture. Please visit our Research page for more information.

Computational Catalysis and Materials Research

QMEL is interested in developing rationale behind the working of heterogeneous catalytic systems. We achieve this by DFT description of catalytic surfaces thereby providing energetics of catalytic surface reactions. The group is also interested in developing structure-property relationships of catalytic materials to gain better insights into working of heterogeneous catalysts enabling rational catalyst design. The current catalytic systems of interest include high oxygen storage capacity inorganic oxides and nanoscale carbon structures, and the reactions of interest include catalytic carbon dioxide hydration and certain organic reactions. Please visit our Research page for more details.

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